Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3x2o.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 3X2O at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	NEUTRON DIFFRACTION
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	SINGLE WAVELENGTH
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site _diffrn_source.pdbx_synchrotron_site	Photon Factory
Beamline _diffrn_source.pdbx_synchrotron_beamline	BL-5A
Temperature [K] _diffrn.ambient_temp	298
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2014-06-09
Detector _diffrn_detector.type	ADSC QUANTUM 315r
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.0
Software
Data reduction _software.classification	STARGazer
Data scaling _software.classification	STARGazer
Refinement _software.classification	PHENIX (phenix.refine: 1.9_1692)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 21 21 21
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	46.152 59.067 64.285 90.0 90.0 90.0
Wavelength _diffrn_radiation_wavelength.wavelength	2.50000 5.40000 1.00000 Å

Data quality metrics	Overall	InnerShell	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	20.400	1.550	1.020
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	1.500	1.500	1.000
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs	0.245	0.501	0.299
Rmeas	-	-	-
Rpim	-	-	-
Total number of observations	-	-	-
Total number unique _reflns.number_obs	25581	-	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	3.90	1.40	6.50
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	93.3	81.1	99.4
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy	3.9	2.1	6.3
CC(1/2)	-	-	-

Refinement
PDB entry ID _entry.id	3X2O
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2014-12-22
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	28.2 - 1.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.1349 / 0.1531